Merge pull request #7 from manojCoe/config_init

Added config templates

Author: kuldeepsinhraj

config/FW_config.yaml

@@ -0,0 +1 @@
+CONFIG_FILE_DIR: |CODES_DIR|/config

config/config.ini

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+[RunCalc]
+gcmd: g16 < "$input_path$" > "$output_path$"
+formchkcmd: formchk "$input_path$" "$output_path$"
+
+[LammpsRunCalc]
+lcmd: mpirun -np $SLURM_NTASKS lmp_mpi -in $control_path$
+lammps_gpu_cmd: null
+
+[AmbertoolsRunCalc]
+acmd: antechamber -i $input_file$ -fi $input_type$ -o $output_file$ -fo $output_type$ -c $charge_method$ -s 2
+pcmd: parmchk2 -i $input_file$ -f mol2 -o $output_file$
+tcmd: tleap -f $input_file$
+
+[MaestroCalc]
+mae_cmd: $SCHRODINGER/utilities/structconvert $input_file$ $output_file$
+ffld_cmd: $SCHRODINGER/utilities/ffld_server -imae $input_file$ -version 14 -print_parameters -out_file $output_file$

config/db.json

@@ -0,0 +1,9 @@
+{
+    "admin_user": "|ADMIN_USERNAME|",
+    "admin_password": "|ADMIN_PASSWORD|",
+    "aliases": {},
+    "collection": "|COLLECTION|",
+    "database": "|DB_NAME|",
+    "host": "|HOSTNAME|",
+    "port": "|PORT|"
+}

config/my_fworker.yaml

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+name: |WORKER_NAME|
+category: ''
+query: '{}'
+env:
+    db_file: |CODES_DIR|/config/db.json
+    scratch_dir: null

config/my_launchpad.yaml

@@ -0,0 +1,13 @@
+host: |HOSTNAME|
+port: |PORT|
+name: |LAUNCHPAD_NAME|
+username: |ADMIN_USERNAME|
+password: |ADMIN_PASSWORD|
+logdir: null
+strm_lvl: INFO
+user_indices: []
+wf_user_indices: []
+authsource: null
+uri_mode: |URI_MODE|
+mongoclient_kwargs: {}
+

config/my_qadapter.yaml

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+_fw_name: CommonAdapter
+_fw_q_type: SLURM
+rocket_launch: rlaunch -w |CODES_DIR|/config singleshot
+nodes: 1
+walltime: 24:00:00
+queue: null
+account: null
+job_name: null
+pre_rocket: null
+post_rocket: null
+logdir: |CODES_DIR|/logs
+